N-[[5-chloro-6-(1,3-thiazol-4-ylmethoxy)-1H-indol-2-yl]methyl]-1-(trideuteriomethyl)cyclopropane-1-carboxamide

C18H18ClN3O2S — CID 171518053

IUPACN-[[5-chloro-6-(1,3-thiazol-4-ylmethoxy)-1H-indol-2-yl]methyl]-1-(trideuteriomethyl)cyclopropane-1-carboxamide
SMILES[2H]C([2H])([2H])C1(C(=O)NCc2cc3cc(Cl)c(OCc4cscn4)cc3[nH]2)CC1
InChIInChI=1S/C18H18ClN3O2S/c1-18(2-3-18)17(23)20-7-12-4-11-5-14(19)16(6-15(11)22-12)24-8-13-9-25-10-21-13/h4-6,9-10,22H,2-3,7-8H2,1H3,(H,20,23)/i1D3
InChIKeyALMRBNKIWHNPEN-FIBGUPNXSA-N
MW378.90 g/mol
LogP4.27
Rot. Bonds7

About N-[[5-chloro-6-(1,3-thiazol-4-ylmethoxy)-1H-indol-2-yl]methyl]-1-(trideuteriomethyl)cyclopropane-1-carboxamide

N-[[5-chloro-6-(1,3-thiazol-4-ylmethoxy)-1H-indol-2-yl]methyl]-1-(trideuteriomethyl)cyclopropane-1-carboxamide (PubChem CID 171518053) has the molecular formula C18H18ClN3O2S and a molecular weight of 378.90 g/mol. Its IUPAC name is N-[[5-chloro-6-(1,3-thiazol-4-ylmethoxy)-1H-indol-2-yl]methyl]-1-(trideuteriomethyl)cyclopropane-1-carboxamide.

Molecular Properties

Compound NameN-[[5-chloro-6-(1,3-thiazol-4-ylmethoxy)-1H-indol-2-yl]methyl]-1-(trideuteriomethyl)cyclopropane-1-carboxamide
PubChem CID171518053
Molecular FormulaC18H18ClN3O2S
Molecular Weight378.90 g/mol
Exact Mass378.10
IUPAC NameN-[[5-chloro-6-(1,3-thiazol-4-ylmethoxy)-1H-indol-2-yl]methyl]-1-(trideuteriomethyl)cyclopropane-1-carboxamide
SMILES[2H]C([2H])([2H])C1(C(=O)NCc2cc3cc(Cl)c(OCc4cscn4)cc3[nH]2)CC1
InChIInChI=1S/C18H18ClN3O2S/c1-18(2-3-18)17(23)20-7-12-4-11-5-14(19)16(6-15(11)22-12)24-8-13-9-25-10-21-13/h4-6,9-10,22H,2-3,7-8H2,1H3,(H,20,23)/i1D3
InChIKeyALMRBNKIWHNPEN-FIBGUPNXSA-N
XLogP4.27
TPSA67.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.90
LogP ≤ 54.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[[5-chloro-6-(1,3-thiazol-4-ylmethoxy)-1H-indol-2-yl]methyl]-1-(trideuteriomethyl)cyclopropane-1-carboxamide?
The IUPAC name of N-[[5-chloro-6-(1,3-thiazol-4-ylmethoxy)-1H-indol-2-yl]methyl]-1-(trideuteriomethyl)cyclopropane-1-carboxamide (CID 171518053) is N-[[5-chloro-6-(1,3-thiazol-4-ylmethoxy)-1H-indol-2-yl]methyl]-1-(trideuteriomethyl)cyclopropane-1-carboxamide.
What is the SMILES notation for N-[[5-chloro-6-(1,3-thiazol-4-ylmethoxy)-1H-indol-2-yl]methyl]-1-(trideuteriomethyl)cyclopropane-1-carboxamide?
The canonical SMILES for N-[[5-chloro-6-(1,3-thiazol-4-ylmethoxy)-1H-indol-2-yl]methyl]-1-(trideuteriomethyl)cyclopropane-1-carboxamide is [2H]C([2H])([2H])C1(C(=O)NCc2cc3cc(Cl)c(OCc4cscn4)cc3[nH]2)CC1.
What is the InChIKey of N-[[5-chloro-6-(1,3-thiazol-4-ylmethoxy)-1H-indol-2-yl]methyl]-1-(trideuteriomethyl)cyclopropane-1-carboxamide?
The InChIKey is ALMRBNKIWHNPEN-FIBGUPNXSA-N. The full InChI is InChI=1S/C18H18ClN3O2S/c1-18(2-3-18)17(23)20-7-12-4-11-5-14(19)16(6-15(11)22-12)24-8-13-9-25-10-21-13/h4-6,9-10,22H,2-3,7-8H2,1H3,(H,20,23)/i1D3.
What are the key properties of N-[[5-chloro-6-(1,3-thiazol-4-ylmethoxy)-1H-indol-2-yl]methyl]-1-(trideuteriomethyl)cyclopropane-1-carboxamide?
N-[[5-chloro-6-(1,3-thiazol-4-ylmethoxy)-1H-indol-2-yl]methyl]-1-(trideuteriomethyl)cyclopropane-1-carboxamide has a molecular weight of 378.90 g/mol, XLogP of 4.27, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-chloro-6-(1,3-thiazol-4-ylmethoxy)-1H-indol-2-yl]methyl]-1-(trideuteriomethyl)cyclopropane-1-carboxamide is sourced from PubChem (CID 171518053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).